5-ethoxy-4-hydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde

C9H10O4 — CID 141062124

IUPAC5-ethoxy-4-hydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde
SMILESCCOC1=C(O)C=CC2(C=O)OC12
InChIInChI=1S/C9H10O4/c1-2-12-7-6(11)3-4-9(5-10)8(7)13-9/h3-5,8,11H,2H2,1H3
InChIKeyYOLKTZQYRFBPJC-UHFFFAOYSA-N
MW182.17 g/mol
LogP0.70
Rot. Bonds3

About 5-ethoxy-4-hydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde

5-ethoxy-4-hydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde (PubChem CID 141062124) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is 5-ethoxy-4-hydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name5-ethoxy-4-hydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde
PubChem CID141062124
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Name5-ethoxy-4-hydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde
SMILESCCOC1=C(O)C=CC2(C=O)OC12
InChIInChI=1S/C9H10O4/c1-2-12-7-6(11)3-4-9(5-10)8(7)13-9/h3-5,8,11H,2H2,1H3
InChIKeyYOLKTZQYRFBPJC-UHFFFAOYSA-N
XLogP0.70
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-3-methylcyclohexa-1,5-dien-1-ol
CID 142888173
4,5-diethoxy-2-hydroxybenzaldehyde
CID 22039093
4-ethoxy-5-ethyl-2-hydroxybenzaldehyde
CID 22039501
3-[2-chloro-2-(4-ethoxyphenyl)ethenyl]-2,2-dimethyloxirane
CID 54502240
1-benzofuran-6-ol;ethyl formate
CID 159583080
2-[[(6R)-2-ethyl-4,5-dihydroxy-3,6-dimethyl-2,3-dihydropyran-6-yl]oxy]acetaldehyde
CID 163516122
2,3-diethoxy-4-hydroxycyclobut-2-en-1-one
CID 123560121
ethyl formate;pyrrole-2,5-dione
CID 19066641
4-ethoxy-2,3-dihydroxybenzaldehyde
CID 44887021
2-ethoxy-4,6-dihydroxybenzaldehyde
CID 130024854
4-ethoxy-2,6-diethyl-3-methylphenol
CID 162375052
(4R,5R)-2-ethoxy-2-methyl-1,3-dioxolane-4,5-dicarboxylic acid
CID 45093859

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-4-hydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde?
The IUPAC name of 5-ethoxy-4-hydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde (CID 141062124) is 5-ethoxy-4-hydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 5-ethoxy-4-hydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde?
The canonical SMILES for 5-ethoxy-4-hydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde is CCOC1=C(O)C=CC2(C=O)OC12.
What is the InChIKey of 5-ethoxy-4-hydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde?
The InChIKey is YOLKTZQYRFBPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4/c1-2-12-7-6(11)3-4-9(5-10)8(7)13-9/h3-5,8,11H,2H2,1H3.
What are the key properties of 5-ethoxy-4-hydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde?
5-ethoxy-4-hydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde has a molecular weight of 182.17 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-4-hydroxy-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 141062124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).